AM1 study of the conformational properties of bicyclo[3.3.3]undecane and its N-bridgehead derivatives

摘要

AM1 semiempirical SCF MO calculations show that the BC conformation is the most stable form of bicyclo[3.3.3]undecane (1) and its N-bridgehead derivatives (2 and 3), whereas the corresponding BB conformations are calculated to be from 4.3 kcal/mol in (3) to 7.1 kcal/mol in (1) higher in energy. [References: 12]